(6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione

C17H14O5 — CID 6442235

IUPAC(6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILESC/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1
InChIInChI=1S/C17H14O5/c1-4-5-11-6-10-7-13(19)17(3)15(12(10)8-21-11)14(9(2)18)16(20)22-17/h4-8H,1-3H3/b5-4+/t17-/m1/s1
InChIKeyQBKJTHVGHONHOD-LAQIPUCWSA-N
MW298.29 g/mol
LogP2.07
Rot. Bonds2

About (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione

(6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione (PubChem CID 6442235) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione
PubChem CID6442235
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILESC/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1
InChIInChI=1S/C17H14O5/c1-4-5-11-6-10-7-13(19)17(3)15(12(10)8-21-11)14(9(2)18)16(20)22-17/h4-8H,1-3H3/b5-4+/t17-/m1/s1
InChIKeyQBKJTHVGHONHOD-LAQIPUCWSA-N
XLogP2.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione (CID 6442235) is (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione is C/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1.
What is the InChIKey of (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione?
The InChIKey is QBKJTHVGHONHOD-LAQIPUCWSA-N. The full InChI is InChI=1S/C17H14O5/c1-4-5-11-6-10-7-13(19)17(3)15(12(10)8-21-11)14(9(2)18)16(20)22-17/h4-8H,1-3H3/b5-4+/t17-/m1/s1.
What are the key properties of (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione?
(6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione has a molecular weight of 298.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 6442235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).